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Exponential type orbitals with hyperbolic cosine function basis sets for isoelectronic series of the atoms Be to Ne

  • Ercan Sahin ORCID logo EMAIL logo , Murat Ertürk , Telhat Ozdogan and Metin Orbay
Published/Copyright: October 12, 2022
Zeitschrift für Naturforschung A
From the journal Zeitschrift für Naturforschung A Volume 78 Issue 1

Abstract

Exponential type orbital with hyperbolic cosine basis functions, proposed recently for Hartree–Fock–Roothaan calculations of neutral atoms, are studied in detail for the calculations of isoelectronic series of atoms from Be to Ne. Calculations are performed for the neutral and the first 20 cationic members of the isoelectronic series of each atom in its ground state. Three of the most popular exponential type orbitals (Slater type functions, B functions and ψ (α) functions with α = 2) are combined with modified hyperbolic cosine function cosh(βr + γ) to improve the basis function quality within the minimal basis sets framework. Performances of the basis functions are compared with each other by using the same number of variational parameters in them. The obtained results are also compared with numerical Hartree–Fock and extended Slater type basis set results. The presented accuracy of the minimal basis descriptions of atomic systems supports the usage of these unconventional basis functions in electronic structure and property calculations.

Keywords: ψ (α) function; B function; hyperbolic cosine; isoelectronic series; Slater type function
Corresponding author: Ercan Sahin, Taşova Yüksel Akın Vocational School, Amasya University, Amasya, Turkey, E-mail:

Funding source: Amasya University

Award Identifier / Grant number: FMB-BAP 17-0289

Acknowledgments

The authors thank the anonymous reviewers for their valuable comments and helpful suggestions.

  1. Author contributions: All the authors have accepted responsibility for the entire content of this submitted manuscript and approved submission.

  2. Research funding: This study was supported by The Scientific Research Projects Coordination Unit of Amasya University. Project number: FMB-BAP 17-0289.

  3. Conflict of interest statement: The authors declare no conflicts of interest regarding this article.

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Received: 2022-07-15
Accepted: 2022-09-25
Published Online: 2022-10-12
Published in Print: 2023-01-27

© 2022 Walter de Gruyter GmbH, Berlin/Boston

Articles in the same Issue

  1. Frontmatter
  2. Atomic, Molecular & Chemical Physics
  3. Exponential type orbitals with hyperbolic cosine function basis sets for isoelectronic series of the atoms Be to Ne
  4. Dynamical Systems & Nonlinear Phenomena
  5. Magnetic fluid flow and heat transfer due to a uniform source and vorticity
  6. Complex dynamical behaviour of predator–prey model with harvesting and multiple delays
  7. Hydrodynamics
  8. On the basic equation and the length of a perfect hydraulic jump
  9. Quantum Theory
  10. Collapse-revival of entanglement in a non-commutative harmonic oscillator revealed via coherent states and path integral
  11. Solid State Physics & Materials Science
  12. Photocatalytic degradation of Congo red pigment by V2O5–TiO2 nanohybrid
  13. Synthesis and photoluminescence properties of perovskite-structure Ba0.5Sr0.5TiO3: Sm3+ phosphors
  14. Synthesis and luminescent properties of red-emitting Li2CaSnO4: xEu3+ phosphors
  15. Theoretical analysis and optimization of sensing parameters of surface plasmon resonance sensor
  16. Thermodynamics & Statistical Physics
  17. On the O-mode instability generated by dual core-halo solar wind electrons
https://doi.org/10.1515/zna-2022-0192
Keywords for this article
ψ (α) function; B function; hyperbolic cosine; isoelectronic series; Slater type function

Articles in the same Issue

  1. Frontmatter
  2. Atomic, Molecular & Chemical Physics
  3. Exponential type orbitals with hyperbolic cosine function basis sets for isoelectronic series of the atoms Be to Ne
  4. Dynamical Systems & Nonlinear Phenomena
  5. Magnetic fluid flow and heat transfer due to a uniform source and vorticity
  6. Complex dynamical behaviour of predator–prey model with harvesting and multiple delays
  7. Hydrodynamics
  8. On the basic equation and the length of a perfect hydraulic jump
  9. Quantum Theory
  10. Collapse-revival of entanglement in a non-commutative harmonic oscillator revealed via coherent states and path integral
  11. Solid State Physics & Materials Science
  12. Photocatalytic degradation of Congo red pigment by V2O5–TiO2 nanohybrid
  13. Synthesis and photoluminescence properties of perovskite-structure Ba0.5Sr0.5TiO3: Sm3+ phosphors
  14. Synthesis and luminescent properties of red-emitting Li2CaSnO4: xEu3+ phosphors
  15. Theoretical analysis and optimization of sensing parameters of surface plasmon resonance sensor
  16. Thermodynamics & Statistical Physics
  17. On the O-mode instability generated by dual core-halo solar wind electrons
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